Hi QE community, I am working on improving properties of doped metal oxides. Currently doing relaxation calculations for CeO2. I am facing a problem when relaxation calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*), calculation stopped *without any ERROR or CRASH message*. But when I am trying without HUBBARD parameter of 'Ce', calculation achieving convergence. Another interesting thing I observed from previous posts, When I tried with *U=1eV* (low values of HUBBARD), calculation achieving convergence. Can you please say what will be the reason for this behaviour? and Is there anywhere I am using wrong parameters in the input file? (Here I am attaching my input file for the reference)
Thanks in advance Regards Phanikumar Research Scholar IIT Kharagpur, Kharagpur West Bengal, India.
ceo2.in
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